2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid

C33H42O5 — CID 175040042

IUPAC2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid
SMILESCC(C)(C)c1cc(CC(C(=O)O)(c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)ccc1O
InChIInChI=1S/C33H42O5/c1-30(2,3)23-16-20(10-13-26(23)34)19-33(29(37)38,21-11-14-27(35)24(17-21)31(4,5)6)22-12-15-28(36)25(18-22)32(7,8)9/h10-18,34-36H,19H2,1-9H3,(H,37,38)
InChIKeyXGURUSQSDJPKTC-UHFFFAOYSA-N
MW518.69 g/mol
LogP7.31
Rot. Bonds5

About 2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid

2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid (PubChem CID 175040042) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is 2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid
PubChem CID175040042
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid
SMILESCC(C)(C)c1cc(CC(C(=O)O)(c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)ccc1O
InChIInChI=1S/C33H42O5/c1-30(2,3)23-16-20(10-13-26(23)34)19-33(29(37)38,21-11-14-27(35)24(17-21)31(4,5)6)22-12-15-28(36)25(18-22)32(7,8)9/h10-18,34-36H,19H2,1-9H3,(H,37,38)
InChIKeyXGURUSQSDJPKTC-UHFFFAOYSA-N
XLogP7.31
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
4,4-bis(3-tert-butyl-4-hydroxyphenyl)pentan-2-one
CID 88553767
bis(2-tert-butyl-4-ethylphenol);methane
CID 174954816
2-tert-butyl-4-pentylphenol
CID 19933254
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134
3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol
CID 88821421
4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
2,2-bis(4-hydroxy-3-methylphenyl)butanoic acid
CID 68969545
4-(3-tert-butyl-4-hydroxyphenyl)but-2-enamide
CID 87587241

Frequently Asked Questions

What is the IUPAC name of 2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid (CID 175040042) is 2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid is CC(C)(C)c1cc(CC(C(=O)O)(c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)ccc1O.
What is the InChIKey of 2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid?
The InChIKey is XGURUSQSDJPKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O5/c1-30(2,3)23-16-20(10-13-26(23)34)19-33(29(37)38,21-11-14-27(35)24(17-21)31(4,5)6)22-12-15-28(36)25(18-22)32(7,8)9/h10-18,34-36H,19H2,1-9H3,(H,37,38).
What are the key properties of 2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid?
2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid has a molecular weight of 518.69 g/mol, XLogP of 7.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tris(3-tert-butyl-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175040042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).